- NLO Activity in some non-conjugated 3D triazine derivatives: A non-centrosymmetric crystal through conformational flexibility
-
Four derivatives of 2,4,6-tris(benzyloxy)-1,3,5-triazine are synthesized and detailed computational and non-linear optical investigations are carried out. Computations indicate four conformations with different energies in all the systems in the gas phase; and the individual dipole moments are also of different magnitude. HRS measurements of these molecules in solution reveal moderately large β values; structure-property relations are analyzed through computations. These molecules have one added advantage of nearly 100% optical transmission through the visible range, due to the non-conjugated structure. Molecule 1 [2,4,6-tris(benzyloxy)-1,3,5-triazine] crystallizes in a non-centrosymmetric space group by adopting the conformation with the lowest dipole moment but not the lowest energy. It also shows SHG activity in the solid state. The Royal Society of Chemistry 2006.
- Srinivas,Sitha, Sanyasi,Rao, V. Jayathirtha,Bhanuprakash,Ravikumar
-
-
Read Online
- Synthesis, Spectra, and Theoretical Investigations of 1,3,5-Triazines Compounds as Ultraviolet Rays Absorber Based on Time-Dependent Density Functional Calculations and three-Dimensional Quantitative Structure-Property Relationship
-
A series of 1,3,5-triazines were synthesized and their UV absorption properties were tested. The computational chemistry methods were used to construct quantitative structure-property relationship (QSPR), which was used to computer aided design of new 1,3,5-triazines ultraviolet rays absorber compounds. The experimental UV absorption data are in good agreement with those predicted data using the Time-dependent density functional theory (TD-DFT) [B3LYP/6–311 + G(d,p)]. A suitable forecasting model (R > 0.8, P 0.0001) was revealed. Predictive three-dimensional quantitative structure-property relationship (3D-QSPR) model was established using multifit molecular alignment rule of Sybyl program, which conclusion is consistent with the TD-DFT calculation. The exceptional photostability mechanism of such ultraviolet rays absorber compounds was studied and confirmed as principally banked upon their ability to undergo excited-state deactivation via an ultrafast excited-state proton transfer (ESIPT). The intramolecular hydrogen bond (IMHB) of 1,3,5-triazines compounds is the basis for the excited state proton transfer, which was explored by IR spectroscopy, UV spectra, structural and energetic aspects of different conformers and frontier molecular orbitals analysis.
- Wang, Xueding,Xu, Yilian,Yang, Lu,Lu, Xiang,Zou, Hao,Yang, Weiqing,Zhang, Yuanyuan,Li, Zicheng,Ma, Menglin
-
p. 707 - 723
(2018/05/05)
-
- Nickel-Catalyzed Reductive Etherification of Aldehydes at Room Temperature: C-O vs C-C Bond Formation
-
The reaction of secondary and tertiary benzyl alcohols activated by 2,4,6-trichloro-1,3,5-triazine (TCT) with aldehydes in the presence of NiCl2·dmg as a precatalyst in ethylene glycol afforded ethers at room temperature. A selective C-O vs C-C bond formation was observed for the secondary and tertiary benzyl alcohols in comparison with primary ones.
- Rahimi, Sajjad,Panahi, Farhad,Bahmani, Marzieh,Iranpoor, Nasser
-
p. 973 - 979
(2018/01/27)
-
- A novel acid-catalyzed O-benzylating reagent with the smallest unit of imidate structure
-
Formal trimerization of the smallest unit of benzyl imidate leads to 2,4,6-tris(benzyloxy)-1,3,5-triazine (TriBOT), which can be used as an acid-catalyzed O-benzylating reagent. The reaction of various functionalized alcohols with 0.4 equiv of TriBOT in the presence of trifluoromethanesulfonic acid afforded the benzyl ethers in good yields. TriBOT is an inexpensive stable crystalline solid with high atom economy.
- Yamada, Kohei,Fujita, Hikaru,Kunishima, Munetaka
-
supporting information
p. 5026 - 5029,4
(2012/12/12)
-
- A novel acid-catalyzed O-benzylating reagent with the smallest unit of imidate structure
-
Formal trimerization of the smallest unit of benzyl imidate leads to 2,4,6-tris(benzyloxy)-1,3,5-triazine (TriBOT), which can be used as an acid-catalyzed O-benzylating reagent. The reaction of various functionalized alcohols with 0.4 equiv of TriBOT in the presence of trifluoromethanesulfonic acid afforded the benzyl ethers in good yields. TriBOT is an inexpensive stable crystalline solid with high atom economy.
- Yamada, Kohei,Fujita, Hikaru,Kunishima, Munetaka
-
supporting information
p. 5026 - 5029
(2013/01/15)
-
- Synthesis and antibacterial activity of 2,4,6-tri substituted s-triazines
-
Various 2,4,6-tri substituted s-triazines were synthesized and screened for antibacterial activity against Gram-positive and Gram-negative organisms. These s-triazine derivatives displayed high in vitro antibacterial activities comparable to penicillin an
- Srinivas,Srinivas,Rao, V. Jayathirtha,Bhanuprakash,Kishore, K. Hara,Murty
-
p. 1121 - 1123
(2007/10/03)
-
